N-[3-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]-5-oxooxolane-2-carboxamide

C22H16ClN5O4 — CID 135682298

IUPACN-[3-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]-5-oxooxolane-2-carboxamide
SMILESN#Cc1c(-c2cccc(NC(=O)C3CCC(=O)O3)c2)nc(Nc2ccc(Cl)cc2)[nH]c1=O
InChIInChI=1S/C22H16ClN5O4/c23-13-4-6-14(7-5-13)26-22-27-19(16(11-24)20(30)28-22)12-2-1-3-15(10-12)25-21(31)17-8-9-18(29)32-17/h1-7,10,17H,8-9H2,(H,25,31)(H2,26,27,28,30)
InChIKeyGPSOAMUUPDEOJH-UHFFFAOYSA-N
MW449.85 g/mol
LogP3.35
Rot. Bonds5

About N-[3-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]-5-oxooxolane-2-carboxamide

N-[3-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]-5-oxooxolane-2-carboxamide (PubChem CID 135682298) has the molecular formula C22H16ClN5O4 and a molecular weight of 449.85 g/mol. Its IUPAC name is N-[3-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]-5-oxooxolane-2-carboxamide.

Molecular Properties

Compound NameN-[3-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]-5-oxooxolane-2-carboxamide
PubChem CID135682298
Molecular FormulaC22H16ClN5O4
Molecular Weight449.85 g/mol
Exact Mass449.09
IUPAC NameN-[3-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]-5-oxooxolane-2-carboxamide
SMILESN#Cc1c(-c2cccc(NC(=O)C3CCC(=O)O3)c2)nc(Nc2ccc(Cl)cc2)[nH]c1=O
InChIInChI=1S/C22H16ClN5O4/c23-13-4-6-14(7-5-13)26-22-27-19(16(11-24)20(30)28-22)12-2-1-3-15(10-12)25-21(31)17-8-9-18(29)32-17/h1-7,10,17H,8-9H2,(H,25,31)(H2,26,27,28,30)
InChIKeyGPSOAMUUPDEOJH-UHFFFAOYSA-N
XLogP3.35
TPSA136.97 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.85
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}

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Related Compounds

N-[3-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide
CID 135682314
N-[3-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]morpholine-4-carboxamide
CID 135682307
N-[3-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]furan-2-carboxamide
CID 135682302
N-[4-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]oxolane-2-carboxamide
CID 135682393
N-[3-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]formamide
CID 142008225
N-[3-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]-3-(1H-imidazol-5-yl)-2-oxopropanamide
CID 135682270
N-[4-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]-2-oxoimidazolidine-4-carboxamide
CID 135682341
2-(4-chloroanilino)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135682142
2-(4-chloroanilino)-5-cyano-4-[3-(dimethylsulfamoylamino)phenyl]-6-oxo-1H-pyrimidine
CID 135682167
N-[4-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]-2-(4-nitrophenyl)-2-oxoacetamide
CID 135682331
2-(4-chloroanilino)-5-cyano-4-[4-(dimethylsulfamoylamino)phenyl]-6-oxo-1H-pyrimidine
CID 135682168
2-(4-methoxyanilino)-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 135422401

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]-5-oxooxolane-2-carboxamide?
The IUPAC name of N-[3-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]-5-oxooxolane-2-carboxamide (CID 135682298) is N-[3-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]-5-oxooxolane-2-carboxamide.
What is the SMILES notation for N-[3-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]-5-oxooxolane-2-carboxamide?
The canonical SMILES for N-[3-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]-5-oxooxolane-2-carboxamide is N#Cc1c(-c2cccc(NC(=O)C3CCC(=O)O3)c2)nc(Nc2ccc(Cl)cc2)[nH]c1=O.
What is the InChIKey of N-[3-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]-5-oxooxolane-2-carboxamide?
The InChIKey is GPSOAMUUPDEOJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClN5O4/c23-13-4-6-14(7-5-13)26-22-27-19(16(11-24)20(30)28-22)12-2-1-3-15(10-12)25-21(31)17-8-9-18(29)32-17/h1-7,10,17H,8-9H2,(H,25,31)(H2,26,27,28,30).
What are the key properties of N-[3-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]-5-oxooxolane-2-carboxamide?
N-[3-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]-5-oxooxolane-2-carboxamide has a molecular weight of 449.85 g/mol, XLogP of 3.35, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]-5-oxooxolane-2-carboxamide is sourced from PubChem (CID 135682298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).